CID 101306756

Monadoxanthin

Structural Information

Molecular Formula
C40H54O2
SMILES
CC1=C(C(C[C@@H](C1)O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/C
InChI
InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1
InChIKey
VAGYSFRRYPPSFX-RLVOMNFVSA-N
Compound name
(1R)-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

566.41235 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.41963 243.3
[M+Na]+ 589.40157 247.8
[M-H]- 565.40507 243.3
[M+NH4]+ 584.44617 250.3
[M+K]+ 605.37551 233.9
[M+H-H2O]+ 549.40961 232.6
[M+HCOO]- 611.41055 244.8
[M+CH3COO]- 625.42620 255.6
[M+Na-2H]- 587.38702 228.8
[M]+ 566.41180 234.0
[M]- 566.41290 234.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe